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QCMP173. Thermal Rate Constants for Unimolecular Reactions
Including Tunneling and Cur-vature Corrections
by Wang Yan, Zhang Shaowen, Li Zonghe, Fang Wenlin and Gao Shijie, Department of Chemistry, Beijing Normal University, Peoples Republic of China 10085 This program calculates thermal rate constants for unimolecular reactions. Tunneling effects and a curvature correction are included. The hydrogen transfer reaction of HCCF and the fluoro transfer reaction of FCCF are given as examples. The results obtained with this program are in good agreement with those obtained with the well-known POLYRATE program. Lines of Code: 1215 FORTRAN77 (Microsoft Power Station v. l.0) |